CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07942_t1 (7450)

Formula C₁₄H₉F₂N₃

MW 257.24

InChIKey YJCHZVXSPFPKMX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.4169

PSA 41.57

MR 67.1707

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.24861

PM7_Total_Energy_ev -3329.27006

PM7_Electronic_Energy_ev -19700.98153

PM7_Dipole_Debye 2.83826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 260.44

PM7_COSMO_Volue_cubic_ang 286.42

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.4485247384874356

OPENEYE_Name 2-fluoro-4-[4-(4-fluorophenyl)-1~{H}-pyrazol-5-yl]pyridine

SMILES c1cc(ccc1c2cn[nH]c2c3ccnc(c3)F)F

Canonical_SMILES Fc1ccc(cc1)c1cn[nH]c1c1ccnc(c1)F

InChI 1/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)/f/h19H

InChI_3D 1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,12,11,14,13,18,19,15,17,16/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFFHHHHHHHHH/rB:;d1;s2;;;d5;;s1d2;s5d6;s8s9;s3d4;s10d11;s6;s7d14;s13;d8s16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:2.6805,-.0683,0;3.2165,-1.7185,0;3.6366,.2422,0;4.1725,-1.4079,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.5006,-2.5382,0;2.4753,-1.0471,0;;.8109,-1.5877,0;4.3874,-.426,0;0,-1,0;.8675,1.5027,0;0,2.0104,0;-.811,-1.5877,0;-.4998,-2.5429,0;5.3385,-.1171,0;1.735,2.0001,0;2.3085,.2657,0;3.1118,-2.2074,0;3.7391,.7316,0;4.5431,-1.7436,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.7951,-2.9423,0;-1.2865,-1.4331,0;

Duplicates DB07942_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t1.sdf

Formula	C₁₄H₉F₂N₃
MW	257.24
InChIKey	YJCHZVXSPFPKMX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.4169
PSA	41.57
MR	67.1707
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.24861
PM7_Total_Energy_ev	-3329.27006
PM7_Electronic_Energy_ev	-19700.98153
PM7_Dipole_Debye	2.83826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	260.44
PM7_COSMO_Volue_cubic_ang	286.42
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.4485247384874356
OPENEYE_Name	2-fluoro-4-[4-(4-fluorophenyl)-1~{H}-pyrazol-5-yl]pyridine
SMILES	c1cc(ccc1c2cn[nH]c2c3ccnc(c3)F)F
Canonical_SMILES	Fc1ccc(cc1)c1cn[nH]c1c1ccnc(c1)F
InChI	1/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)/f/h19H
InChI_3D	1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,12,11,14,13,18,19,15,17,16/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNNFFHHHHHHHHH/rB:;d1;s2;;;d5;;s1d2;s5d6;s8s9;s3d4;s10d11;s6;s7d14;s13;d8s16;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:2.6805,-.0683,0;3.2165,-1.7185,0;3.6366,.2422,0;4.1725,-1.4079,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.5006,-2.5382,0;2.4753,-1.0471,0;;.8109,-1.5877,0;4.3874,-.426,0;0,-1,0;.8675,1.5027,0;0,2.0104,0;-.811,-1.5877,0;-.4998,-2.5429,0;5.3385,-.1171,0;1.735,2.0001,0;2.3085,.2657,0;3.1118,-2.2074,0;3.7391,.7316,0;4.5431,-1.7436,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.7951,-2.9423,0;-1.2865,-1.4331,0;
Duplicates	DB07942_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07942_t1.sdf